1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside
PubChem CID: 52952751
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| Compound Synonyms | 1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside, CHEBI:67941, DTXSID701131291, Q27136416, 1-O-[3beta,23-dihydroxy-1,28-dioxoolean-12-en-28-yl]-beta-D-glucopyranose, 1268632-58-1, Olean-12-en-28-oic acid, 3,23-dihydroxy-1-oxo-, I(2)-D-glucopyranosyl ester, (3I(2),4I+/-)- |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C36H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDPGVNDSNNDCOT-CRIWHUKNSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.28 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.496 |
| Compound Name | 1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 648.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.876370800000004 |
| Inchi | InChI=1S/C36H56O10/c1-31(2)11-13-36(30(44)46-29-28(43)27(42)26(41)21(17-37)45-29)14-12-33(4)19(20(36)16-31)7-8-23-34(33,5)10-9-22-32(3,18-38)24(39)15-25(40)35(22,23)6/h7,20-24,26-29,37-39,41-43H,8-18H2,1-6H3/t20-,21+,22-,23-,24-,26+,27-,28+,29-,32-,33+,34+,35-,36-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]([C@H](CC(=O)[C@@]3([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)(C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Umbelliformis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juglans Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Onopordum Anatolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salix Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tiliacora Triandra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Viburnum Ayavacense (Plant) Rel Props:Source_db:cmaup_ingredients